(3R,4R)-3-cyclopropyl-4-methyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 736578
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: [C@@]1(CN(C[C@H]1C)C1CCN(CC1)c1ccccc1)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-15-13-21(14-19(15,22)16-7-8-16)18-9-11-20(12-10-18)17-5-3-2-4-6-17/h2-6,15-16,18,22H,7-14H2,1H3/t15-,19+/m1/s1
• InChIKey: QFMFPWWIFBXEFH-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(1-phenyl-4-piperidinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93995714
• LogD (pH = 7.4): -0.30156022
• Log P: 2.5498652
• Molar Refractivity: 91.0446 cm^3
• Polarizability: 35.383633 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.75
• LOG S: -2.73
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3